# generated using pymatgen
data_PW48S95
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PW48S95
_chemical_formula_sum   'P1 W48 S95'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  P  P1  1  0.083333  0.791669  0.384215  1
  W  W2  1  0.000592  0.750303  0.500368  1
  W  W3  1  0.083333  0.874417  0.500366  1
  W  W4  1  0.000067  0.499826  0.499955  1
  W  W5  1  0.083333  0.624709  0.500019  1
  W  W6  1  0.166075  0.750303  0.500368  1
  W  W7  1  0.250276  0.875156  0.500018  1
  W  W8  1  -0.000007  0.249867  0.499986  1
  W  W9  1  0.083333  0.374833  0.499968  1
  W  W10  1  0.166599  0.499826  0.499955  1
  W  W11  1  0.249817  0.624987  0.500261  1
  W  W12  1  0.333260  0.750177  0.500264  1
  W  W13  1  0.416759  0.875173  0.499957  1
  W  W14  1  -0.000107  -0.000134  0.500258  1
  W  W15  1  0.083333  0.124828  0.500033  1
  W  W16  1  0.166674  0.249867  0.499986  1
  W  W17  1  0.249986  0.374887  0.499977  1
  W  W18  1  0.333224  0.499974  0.499961  1
  W  W19  1  0.416546  0.625100  0.500036  1
  W  W20  1  0.499970  0.750166  0.499951  1
  W  W21  1  0.583333  0.875139  0.499962  1
  W  W22  1  0.166774  -0.000134  0.500258  1
  W  W23  1  0.250074  0.124895  0.499960  1
  W  W24  1  0.333354  0.249937  0.499986  1
  W  W25  1  0.416645  0.374979  0.499986  1
  W  W26  1  0.499965  0.500038  0.499983  1
  W  W27  1  0.583333  0.625100  0.499973  1
  W  W28  1  0.666696  0.750166  0.499951  1
  W  W29  1  0.749907  0.875173  0.499957  1
  W  W30  1  0.333506  0.000038  0.499957  1
  W  W31  1  0.416728  0.125024  0.499977  1
  W  W32  1  0.500011  0.250005  0.500001  1
  W  W33  1  0.583333  0.375006  0.500000  1
  W  W34  1  0.666702  0.500038  0.499983  1
  W  W35  1  0.750121  0.625100  0.500036  1
  W  W36  1  0.833407  0.750177  0.500264  1
  W  W37  1  0.916391  0.875156  0.500018  1
  W  W38  1  0.500067  0.000104  0.499967  1
  W  W39  1  0.583333  0.125049  0.499997  1
  W  W40  1  0.666655  0.250005  0.500001  1
  W  W41  1  0.750022  0.374979  0.499986  1
  W  W42  1  0.833443  0.499974  0.499961  1
  W  W43  1  0.916849  0.624987  0.500261  1
  W  W44  1  0.666599  0.000104  0.499967  1
  W  W45  1  0.749938  0.125024  0.499977  1
  W  W46  1  0.833313  0.249937  0.499986  1
  W  W47  1  0.916681  0.374887  0.499977  1
  W  W48  1  0.833160  0.000038  0.499957  1
  W  W49  1  0.916593  0.124895  0.499960  1
  S  S50  1  0.166340  0.916202  0.389504  1
  S  S51  1  0.083333  0.541539  0.389173  1
  S  S52  1  0.166354  0.667136  0.389512  1
  S  S53  1  0.249376  0.791670  0.389510  1
  S  S54  1  0.333426  0.916742  0.389156  1
  S  S55  1  0.083333  0.291518  0.389236  1
  S  S56  1  0.166652  0.416529  0.389212  1
  S  S57  1  0.249844  0.541775  0.389303  1
  S  S58  1  0.333016  0.666846  0.389567  1
  S  S59  1  0.416473  0.791769  0.389290  1
  S  S60  1  0.500049  0.916778  0.389181  1
  S  S61  1  0.083333  0.041332  0.389540  1
  S  S62  1  0.166655  0.166501  0.389276  1
  S  S63  1  0.249995  0.291565  0.389249  1
  S  S64  1  0.333287  0.416638  0.389247  1
  S  S65  1  0.416573  0.541749  0.389306  1
  S  S66  1  0.499912  0.666764  0.389297  1
  S  S67  1  0.583333  0.791785  0.389206  1
  S  S68  1  0.666618  0.916778  0.389181  1
  S  S69  1  0.249963  0.041478  0.389281  1
  S  S70  1  0.333356  0.166609  0.389226  1
  S  S71  1  0.416665  0.291645  0.389257  1
  S  S72  1  0.499983  0.416685  0.389278  1
  S  S73  1  0.583333  0.541729  0.389287  1
  S  S74  1  0.666755  0.666764  0.389297  1
  S  S75  1  0.750193  0.791769  0.389290  1
  S  S76  1  0.833241  0.916742  0.389156  1
  S  S77  1  0.416747  0.041721  0.389187  1
  S  S78  1  0.500020  0.166690  0.389236  1
  S  S79  1  0.583333  0.291675  0.389262  1
  S  S80  1  0.666683  0.416685  0.389278  1
  S  S81  1  0.750093  0.541749  0.389307  1
  S  S82  1  0.833651  0.666846  0.389567  1
  S  S83  1  0.917290  0.791670  0.389510  1
  S  S84  1  0.000327  0.916202  0.389504  1
  S  S85  1  0.583333  0.041749  0.389188  1
  S  S86  1  0.666647  0.166690  0.389236  1
  S  S87  1  0.750001  0.291645  0.389257  1
  S  S88  1  0.833380  0.416638  0.389248  1
  S  S89  1  0.916823  0.541775  0.389303  1
  S  S90  1  0.000312  0.667136  0.389512  1
  S  S91  1  0.749920  0.041721  0.389187  1
  S  S92  1  0.833310  0.166609  0.389226  1
  S  S93  1  0.916672  0.291565  0.389249  1
  S  S94  1  0.000014  0.416529  0.389212  1
  S  S95  1  0.916703  0.041478  0.389281  1
  S  S96  1  0.000012  0.166501  0.389276  1
  S  S97  1  0.083333  0.791669  0.611683  1
  S  S98  1  0.167154  0.916567  0.610948  1
  S  S99  1  0.083333  0.541458  0.610784  1
  S  S100  1  0.166323  0.666351  0.610944  1
  S  S101  1  0.250147  0.792092  0.610945  1
  S  S102  1  0.333510  0.916780  0.610796  1
  S  S103  1  0.083333  0.291524  0.610703  1
  S  S104  1  0.166646  0.416525  0.610700  1
  S  S105  1  0.249877  0.541567  0.610745  1
  S  S106  1  0.333205  0.666755  0.610805  1
  S  S107  1  0.416698  0.791843  0.610747  1
  S  S108  1  0.500057  0.916781  0.610720  1
  S  S109  1  0.083333  0.041510  0.610820  1
  S  S110  1  0.166694  0.166527  0.610678  1
  S  S111  1  0.249993  0.291568  0.610700  1
  S  S112  1  0.333293  0.416635  0.610683  1
  S  S113  1  0.416576  0.541707  0.610650  1
  S  S114  1  0.499956  0.666784  0.610639  1
  S  S115  1  0.583333  0.791776  0.610668  1
  S  S116  1  0.666609  0.916781  0.610720  1
  S  S117  1  0.250147  0.041604  0.610761  1
  S  S118  1  0.333355  0.166616  0.610702  1
  S  S119  1  0.416659  0.291648  0.610707  1
  S  S120  1  0.499979  0.416687  0.610685  1
  S  S121  1  0.583333  0.541735  0.610657  1
  S  S122  1  0.666711  0.666784  0.610639  1
  S  S123  1  0.749969  0.791843  0.610747  1
  S  S124  1  0.833156  0.916780  0.610796  1
  S  S125  1  0.416754  0.041718  0.610725  1
  S  S126  1  0.500013  0.166685  0.610731  1
  S  S127  1  0.583333  0.291676  0.610719  1
  S  S128  1  0.666687  0.416687  0.610686  1
  S  S129  1  0.750090  0.541707  0.610650  1
  S  S130  1  0.833462  0.666755  0.610805  1
  S  S131  1  0.916520  0.792092  0.610945  1
  S  S132  1  -0.000487  0.916567  0.610948  1
  S  S133  1  0.583333  0.041737  0.610746  1
  S  S134  1  0.666653  0.166685  0.610731  1
  S  S135  1  0.750008  0.291648  0.610707  1
  S  S136  1  0.833374  0.416635  0.610683  1
  S  S137  1  0.916789  0.541567  0.610745  1
  S  S138  1  0.000344  0.666351  0.610944  1
  S  S139  1  0.749913  0.041718  0.610725  1
  S  S140  1  0.833312  0.166616  0.610702  1
  S  S141  1  0.916673  0.291568  0.610700  1
  S  S142  1  0.000021  0.416525  0.610700  1
  S  S143  1  0.916520  0.041604  0.610761  1
  S  S144  1  -0.000028  0.166527  0.610678  1
